4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 731085
• Molecular Formular: C19H26N6S
• Molecular Mass: 370.51494
• Monoisotopic Mass: 370.19396586
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccs2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1sccc1C)Cn1cccn1
• InChI: InChI=1S/C19H26N6S/c1-3-25-18(14-24-9-4-8-20-24)21-22-19(25)16-5-10-23(11-6-16)13-17-15(2)7-12-26-17/h4,7-9,12,16H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: RMJRPZXGMJQENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7850189
• LogD (pH = 7.4): 0.7626461
• Log P: 2.4607742
• Molar Refractivity: 118.428 cm^3
• Polarizability: 39.804756 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -2.97
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6